
 CHEMBL2370069

145149  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  64   1  66  -1
M  END

>  <Chemical Name>
CHEMBL2370069

>  <PubChem CID>
14991669

>  <Formula>
C50H71N13O11

>  <Molecular Weight>
1030.198000

>  <IUPAC Name>
tert-butyl N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C50H71N13O11/c1-6-7-19-35(41(51)64)56-45(68)39-22-14-25-61(39)47(70)40-23-15-26-62(40)46(69)38(27-31-16-9-8-10-17-31)58-44(67)37(28-32-29-54-34-20-12-11-18-33(32)34)57-42(65)30(2)55-43(66)36(59-49(71)74-50(3,4)5)21-13-24-53-48(52)60-63(72)73/h8-12,16-18,20,29-30,35-40,54H,6-7,13-15,19,21-28H2,1-5H3,(H2,51,64)(H,55,66)(H,56,68)(H,57,65)(H,58,67)(H,59,71)(H3,52,53,60)/t30-,35-,36-,37+,38-,39-,40+/m0/s1

>  <InChI Key>
DBHBRBOJSGVFRU-QOWRJIHNSA-N

